scPDB - 2hy8 entry

Protein Data Bank Entry:

PDB ID : 2hy8

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2006-08-04

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Serine/threonine-protein kinase PAK 1
ID:	PAK1_HUMAN
AC:	Q13153
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.11.1

Chains:

Chain Name:	Percentage of Residues within binding site
1	100 %

Ligand binding site composition:

B-Factor:	32.603
Number of residues:	36
Including
Standard Amino Acids:	36
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.964	678.375

% Hydrophobic	% Polar
43.78	56.22
According to VolSite

Ligand :

HET Code:	1ST
Formula:	C28H25N4O4
Molecular weight:	481.522 g/mol
DrugBank ID:	-
Buried Surface Area:	64.33 %
Polar Surface area:	94.59 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	2
Rings:	8
Aromatic rings:	5
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	2

Mass center Coordinates

X	Y	Z
14.1618	70.0815	16.1887

Binding mode :

What is Poseview ?

2D View
3D View

Image generated by PoseView

Protein

Binding Site

Ligand

Interaction pattern

hydrophobic (CA)

aromatic (CZ)

hydrogen bond acceptor (O)

hydrogen bond acceptor/donor (OG)

hydrogen bond donor (N)

positively ionized (NZ)

negatively ionized (OD1)

metal (ZN)

Legend:

Represent the protein/ligand binding mode, centered on the ligand
Dashed lines represents hydrogen bonds and metal interactions
Green residue labels for amino acids with hydrophobic contacts (green lines) to the ligand

Image generated using PoseView by BioSolveIT

Ligand	Protein		Interaction
Atom	Atom	Residue	Distance (Å)	Angle (°)	Type
C16	CD1	ILE- 276	4.01	0	Hydrophobic	false
C15	CD1	ILE- 276	3.62	0	Hydrophobic	false
C5	CG2	VAL- 284	3.77	0	Hydrophobic	false
C35	CG2	VAL- 284	3.89	0	Hydrophobic	false
C7	CG1	VAL- 284	4.12	0	Hydrophobic	false
C17	CB	ALA- 297	4.13	0	Hydrophobic	false
C1	SD	MET- 344	3.74	0	Hydrophobic	false
N19	O	GLU- 345	2.79	149.37	H-Bond (Ligand Donor)	false
O30	N	LEU- 347	2.86	166.34	H-Bond (Protein Donor)	false
O36	O	LEU- 347	2.69	142.46	H-Bond (Ligand Donor)	false
C16	CD1	LEU- 396	3.67	0	Hydrophobic	false
C17	CD1	LEU- 396	3.32	0	Hydrophobic	false
C22	CG2	THR- 406	4.43	0	Hydrophobic	false
C34	CG2	THR- 406	3.93	0	Hydrophobic	false
C23	CG2	THR- 406	4.32	0	Hydrophobic	false
C3	CB	ASP- 407	4.14	0	Hydrophobic	false